1-(cyclopropylmethyl)-4-[[2-[4-fluoro-2-[(1R)-1-[[2-(hydroxyamino)-5-sulfanyl-3-pyridinyl]oxy]ethyl]phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonitrile

C27H25FN6O2S — CID 171529373

IUPAC1-(cyclopropylmethyl)-4-[[2-[4-fluoro-2-[(1R)-1-[[2-(hydroxyamino)-5-sulfanyl-3-pyridinyl]oxy]ethyl]phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonitrile
SMILESC[C@@H](Oc1cc(S)cnc1NO)c1cc(F)ccc1-c1ncccc1Cc1cn(CC2CC2)nc1C#N
InChIInChI=1S/C27H25FN6O2S/c1-16(36-25-11-21(37)13-31-27(25)33-35)23-10-20(28)6-7-22(23)26-18(3-2-8-30-26)9-19-15-34(14-17-4-5-17)32-24(19)12-29/h2-3,6-8,10-11,13,15-17,35,37H,4-5,9,14H2,1H3,(H,31,33)/t16-/m1/s1
InChIKeyDTPPEDPWRZVYBU-MRXNPFEDSA-N
MW516.60 g/mol
LogP5.58
Rot. Bonds9

About 1-(cyclopropylmethyl)-4-[[2-[4-fluoro-2-[(1R)-1-[[2-(hydroxyamino)-5-sulfanyl-3-pyridinyl]oxy]ethyl]phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonitrile

1-(cyclopropylmethyl)-4-[[2-[4-fluoro-2-[(1R)-1-[[2-(hydroxyamino)-5-sulfanyl-3-pyridinyl]oxy]ethyl]phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonitrile (PubChem CID 171529373) has the molecular formula C27H25FN6O2S and a molecular weight of 516.60 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-[[2-[4-fluoro-2-[(1R)-1-[[2-(hydroxyamino)-5-sulfanyl-3-pyridinyl]oxy]ethyl]phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-[[2-[4-fluoro-2-[(1R)-1-[[2-(hydroxyamino)-5-sulfanyl-3-pyridinyl]oxy]ethyl]phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonitrile
PubChem CID171529373
Molecular FormulaC27H25FN6O2S
Molecular Weight516.60 g/mol
Exact Mass516.17
IUPAC Name1-(cyclopropylmethyl)-4-[[2-[4-fluoro-2-[(1R)-1-[[2-(hydroxyamino)-5-sulfanyl-3-pyridinyl]oxy]ethyl]phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonitrile
SMILESC[C@@H](Oc1cc(S)cnc1NO)c1cc(F)ccc1-c1ncccc1Cc1cn(CC2CC2)nc1C#N
InChIInChI=1S/C27H25FN6O2S/c1-16(36-25-11-21(37)13-31-27(25)33-35)23-10-20(28)6-7-22(23)26-18(3-2-8-30-26)9-19-15-34(14-17-4-5-17)32-24(19)12-29/h2-3,6-8,10-11,13,15-17,35,37H,4-5,9,14H2,1H3,(H,31,33)/t16-/m1/s1
InChIKeyDTPPEDPWRZVYBU-MRXNPFEDSA-N
XLogP5.58
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-[[2-[4-fluoro-2-[(1R)-1-[[2-(hydroxyamino)-5-sulfanyl-3-pyridinyl]oxy]ethyl]phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonitrile?
The IUPAC name of 1-(cyclopropylmethyl)-4-[[2-[4-fluoro-2-[(1R)-1-[[2-(hydroxyamino)-5-sulfanyl-3-pyridinyl]oxy]ethyl]phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonitrile (CID 171529373) is 1-(cyclopropylmethyl)-4-[[2-[4-fluoro-2-[(1R)-1-[[2-(hydroxyamino)-5-sulfanyl-3-pyridinyl]oxy]ethyl]phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonitrile.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-[[2-[4-fluoro-2-[(1R)-1-[[2-(hydroxyamino)-5-sulfanyl-3-pyridinyl]oxy]ethyl]phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonitrile?
The canonical SMILES for 1-(cyclopropylmethyl)-4-[[2-[4-fluoro-2-[(1R)-1-[[2-(hydroxyamino)-5-sulfanyl-3-pyridinyl]oxy]ethyl]phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonitrile is C[C@@H](Oc1cc(S)cnc1NO)c1cc(F)ccc1-c1ncccc1Cc1cn(CC2CC2)nc1C#N.
What is the InChIKey of 1-(cyclopropylmethyl)-4-[[2-[4-fluoro-2-[(1R)-1-[[2-(hydroxyamino)-5-sulfanyl-3-pyridinyl]oxy]ethyl]phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonitrile?
The InChIKey is DTPPEDPWRZVYBU-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H25FN6O2S/c1-16(36-25-11-21(37)13-31-27(25)33-35)23-10-20(28)6-7-22(23)26-18(3-2-8-30-26)9-19-15-34(14-17-4-5-17)32-24(19)12-29/h2-3,6-8,10-11,13,15-17,35,37H,4-5,9,14H2,1H3,(H,31,33)/t16-/m1/s1.
What are the key properties of 1-(cyclopropylmethyl)-4-[[2-[4-fluoro-2-[(1R)-1-[[2-(hydroxyamino)-5-sulfanyl-3-pyridinyl]oxy]ethyl]phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonitrile?
1-(cyclopropylmethyl)-4-[[2-[4-fluoro-2-[(1R)-1-[[2-(hydroxyamino)-5-sulfanyl-3-pyridinyl]oxy]ethyl]phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonitrile has a molecular weight of 516.60 g/mol, XLogP of 5.58, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-4-[[2-[4-fluoro-2-[(1R)-1-[[2-(hydroxyamino)-5-sulfanyl-3-pyridinyl]oxy]ethyl]phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 171529373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).